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Compound Detail

CHEMBL5185253

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CCN1CCN(C(=O)CCC(=O)OC[C@]2(C)c3oncc3C[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)OCc4ccccc4)CC[C@]32C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185253
Phase Preclinical
Structure Type MOL
InChI Key XDMZDNVQHFRLSA-QJSWLHHPSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

782.1
MW (Da)
8.70
ALogP
8
HBA
0
HBD
102.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H67N3O6
MW 782.08
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 1.22

Activity Summary

IC50 8 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.19 7.67 0.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.65 nM 9.19 Potentiation of vincristine-induced cytotoxicity against human KBV cells assesse... 35219948
Unchecked IC50 = 3.19 nM 8.5 Potentiation of paclitaxel-induced cytotoxicity against human KBV cells assessed... 35219948
Unchecked IC50 = 4.54 nM 8.34 Potentiation of cisplatin-induced cytotoxicity against human KBV cells assessed ... 35219948
Unchecked IC50 = 8.48 nM 8.07 Potentiation of cisplatin-induced cytotoxicity against human KBV cells assessed ... 35219948
Unchecked IC50 = 44.82 nM 7.35 Potentiation of vincristine-induced cytotoxicity against human KBV cells assesse... 35219948
Unchecked IC50 = 125.3 nM 6.9 Potentiation of mitoxantrone-induced cytotoxicity against human KBV cells assess... 35219948
Unchecked IC50 = 203.26 nM 6.69 Potentiation of paclitaxel-induced cytotoxicity against human KBV cells assessed... 35219948
Unchecked IC50 = 476.81 nM 6.32 Potentiation of mitoxantrone-induced cytotoxicity against human KBV cells assess... 35219948

Literature References

PubMed DOI Target Context # Activities
35219948 10.1016/j.ejmech.2022.114207 Unchecked 27
35219948 10.1016/j.ejmech.2022.114207 ATP-dependent translocase ABCB1 2
35219948 10.1016/j.ejmech.2022.114207 ADMET 1

Data from ChEMBL 36 via Core Engine